5-(1-benzofuran-2-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine

C17H16N6O — CID 56706668

IUPAC5-(1-benzofuran-2-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine
SMILESCn1cc(CCNc2nncc(-c3cc4ccccc4o3)n2)cn1
InChIInChI=1S/C17H16N6O/c1-23-11-12(9-20-23)6-7-18-17-21-14(10-19-22-17)16-8-13-4-2-3-5-15(13)24-16/h2-5,8-11H,6-7H2,1H3,(H,18,21,22)
InChIKeyMWQHSBBELJBKON-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.67
Rot. Bonds5

About 5-(1-benzofuran-2-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine

5-(1-benzofuran-2-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine (PubChem CID 56706668) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(1-benzofuran-2-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine
PubChem CID56706668
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name5-(1-benzofuran-2-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine
SMILESCn1cc(CCNc2nncc(-c3cc4ccccc4o3)n2)cn1
InChIInChI=1S/C17H16N6O/c1-23-11-12(9-20-23)6-7-18-17-21-14(10-19-22-17)16-8-13-4-2-3-5-15(13)24-16/h2-5,8-11H,6-7H2,1H3,(H,18,21,22)
InChIKeyMWQHSBBELJBKON-UHFFFAOYSA-N
XLogP2.67
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-2-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-(1-benzofuran-2-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine (CID 56706668) is 5-(1-benzofuran-2-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(1-benzofuran-2-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(1-benzofuran-2-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine is Cn1cc(CCNc2nncc(-c3cc4ccccc4o3)n2)cn1.
What is the InChIKey of 5-(1-benzofuran-2-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine?
The InChIKey is MWQHSBBELJBKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c1-23-11-12(9-20-23)6-7-18-17-21-14(10-19-22-17)16-8-13-4-2-3-5-15(13)24-16/h2-5,8-11H,6-7H2,1H3,(H,18,21,22).
What are the key properties of 5-(1-benzofuran-2-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine?
5-(1-benzofuran-2-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine has a molecular weight of 320.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 56706668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).